tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate

C29H31FN6O3 — CID 166549278

IUPACtert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate
SMILESCc1nnc2nc(N3CCOCc4c(C#CC(C)(C)NC(=O)OC(C)(C)C)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C29H31FN6O3/c1-18-33-34-26-31-25(24-21(30)10-8-12-23(24)36(18)26)35-15-16-38-17-20-19(9-7-11-22(20)35)13-14-29(5,6)32-27(37)39-28(2,3)4/h7-12H,15-17H2,1-6H3,(H,32,37)
InChIKeyVXLWRMFXPJSCOG-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate

tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate (PubChem CID 166549278) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate
PubChem CID166549278
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Nametert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate
SMILESCc1nnc2nc(N3CCOCc4c(C#CC(C)(C)NC(=O)OC(C)(C)C)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C29H31FN6O3/c1-18-33-34-26-31-25(24-21(30)10-8-12-23(24)36(18)26)35-15-16-38-17-20-19(9-7-11-22(20)35)13-14-29(5,6)32-27(37)39-28(2,3)4/h7-12H,15-17H2,1-6H3,(H,32,37)
InChIKeyVXLWRMFXPJSCOG-UHFFFAOYSA-N
XLogP5.05
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate (CID 166549278) is tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate is Cc1nnc2nc(N3CCOCc4c(C#CC(C)(C)NC(=O)OC(C)(C)C)cccc43)c3c(F)cccc3n12.
What is the InChIKey of tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate?
The InChIKey is VXLWRMFXPJSCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-18-33-34-26-31-25(24-21(30)10-8-12-23(24)36(18)26)35-15-16-38-17-20-19(9-7-11-22(20)35)13-14-29(5,6)32-27(37)39-28(2,3)4/h7-12H,15-17H2,1-6H3,(H,32,37).
What are the key properties of tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate?
tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate has a molecular weight of 530.60 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate is sourced from PubChem (CID 166549278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).